2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol

C100H84O4S2 — CID 158938340

IUPAC2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol
SMILESCCc1cc(Sc2cc(C)c(O)c(C(C)c3c4ccccc4cc4ccccc34)c2)cc(C(CC)c2c3ccccc3cc3ccccc23)c1O.CCc1cc(Sc2cc(C)c(O)c(C(C)c3ccc4ccc5cccc6ccc3c4c56)c2)cc(C(CC)c2ccc3ccc4cccc5ccc2c3c45)c1O
InChIInChI=1S/C52H42O2S.C48H42O2S/c1-5-31-26-39(28-46(52(31)54)40(6-2)42-22-18-37-16-14-33-10-8-12-35-20-24-44(42)50(37)48(33)35)55-38-25-29(3)51(53)45(27-38)30(4)41-21-17-36-15-13-32-9-7-11-34-19-23-43(41)49(36)47(32)34;1-5-31-26-37(28-44(48(31)50)38(6-2)46-41-21-13-9-17-34(41)25-35-18-10-14-22-42(35)46)51-36-23-29(3)47(49)43(27-36)30(4)45-39-19-11-7-15-32(39)24-33-16-8-12-20-40(33)45/h7-28,30,40,53-54H,5-6H2,1-4H3;7-28,30,38,49-50H,5-6H2,1-4H3
InChIKeyJJXWPJPUOYDLOD-UHFFFAOYSA-N
MW1413.90 g/mol
LogP28.03
Rot. Bonds16

About 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol

2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol (PubChem CID 158938340) has the molecular formula C100H84O4S2 and a molecular weight of 1413.90 g/mol. Its IUPAC name is 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol.

Molecular Properties

Compound Name2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol
PubChem CID158938340
Molecular FormulaC100H84O4S2
Molecular Weight1413.90 g/mol
Exact Mass1412.58
IUPAC Name2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol
SMILESCCc1cc(Sc2cc(C)c(O)c(C(C)c3c4ccccc4cc4ccccc34)c2)cc(C(CC)c2c3ccccc3cc3ccccc23)c1O.CCc1cc(Sc2cc(C)c(O)c(C(C)c3ccc4ccc5cccc6ccc3c4c56)c2)cc(C(CC)c2ccc3ccc4cccc5ccc2c3c45)c1O
InChIInChI=1S/C52H42O2S.C48H42O2S/c1-5-31-26-39(28-46(52(31)54)40(6-2)42-22-18-37-16-14-33-10-8-12-35-20-24-44(42)50(37)48(33)35)55-38-25-29(3)51(53)45(27-38)30(4)41-21-17-36-15-13-32-9-7-11-34-19-23-43(41)49(36)47(32)34;1-5-31-26-37(28-44(48(31)50)38(6-2)46-41-21-13-9-17-34(41)25-35-18-10-14-22-42(35)46)51-36-23-29(3)47(49)43(27-36)30(4)45-39-19-11-7-15-32(39)24-33-16-8-12-20-40(33)45/h7-28,30,40,53-54H,5-6H2,1-4H3;7-28,30,38,49-50H,5-6H2,1-4H3
InChIKeyJJXWPJPUOYDLOD-UHFFFAOYSA-N
XLogP28.03
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.90
LogP ≤ 528.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol with MolForge

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Related Compounds

4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyren-1-ylethyl)phenol
CID 153433855
4-(1-anthracen-9-ylethyl)-N-(4-methylphenyl)naphthalen-1-amine;ethane;N-(4-methylphenyl)-4-(1-pyren-1-ylethyl)naphthalen-1-amine;1-methyl-4-propan-2-ylbenzene;tetrakis(N-phenylnaphthalen-1-amine);4-propan-2-ylbenzoic acid;bis(1-propan-2-ylpyrene)
CID 160594080
4-butan-2-ylpyrene
CID 155644437
1-ethylpyrene;propane
CID 144711239
1-ethylnaphthalene;pyrene
CID 174849884
benzene;benzo[a]pyrene;coronene;cyclohexane;4,5-dimethylphenanthrene;ethane;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;methane;pentadecakis(2-methylpropane);naphthalene;pyrene
CID 161453125
1-pyren-1-ylpropan-1-amine
CID 57432894
12-butan-2-ylbenzo[a]anthracene
CID 145179734
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
3-pyren-1-ylbutan-2-one
CID 129287617
1-ethylpyrene;methane
CID 142201759
2-ethyl-6-[1-(3-ethyl-2-hydroxy-5-methylphenyl)ethyl]-4-methylphenol
CID 10040352

Frequently Asked Questions

What is the IUPAC name of 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol?
The IUPAC name of 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol (CID 158938340) is 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol.
What is the SMILES notation for 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol?
The canonical SMILES for 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol is CCc1cc(Sc2cc(C)c(O)c(C(C)c3c4ccccc4cc4ccccc34)c2)cc(C(CC)c2c3ccccc3cc3ccccc23)c1O.CCc1cc(Sc2cc(C)c(O)c(C(C)c3ccc4ccc5cccc6ccc3c4c56)c2)cc(C(CC)c2ccc3ccc4cccc5ccc2c3c45)c1O.
What is the InChIKey of 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol?
The InChIKey is JJXWPJPUOYDLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42O2S.C48H42O2S/c1-5-31-26-39(28-46(52(31)54)40(6-2)42-22-18-37-16-14-33-10-8-12-35-20-24-44(42)50(37)48(33)35)55-38-25-29(3)51(53)45(27-38)30(4)41-21-17-36-15-13-32-9-7-11-34-19-23-43(41)49(36)47(32)34;1-5-31-26-37(28-44(48(31)50)38(6-2)46-41-21-13-9-17-34(41)25-35-18-10-14-22-42(35)46)51-36-23-29(3)47(49)43(27-36)30(4)45-39-19-11-7-15-32(39)24-33-16-8-12-20-40(33)45/h7-28,30,40,53-54H,5-6H2,1-4H3;7-28,30,38,49-50H,5-6H2,1-4H3.
What are the key properties of 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol?
2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol has a molecular weight of 1413.90 g/mol, XLogP of 28.03, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anthracen-9-ylethyl)-4-[3-(1-anthracen-9-ylpropyl)-5-ethyl-4-hydroxyphenyl]sulfanyl-6-methylphenol;4-[3-ethyl-4-hydroxy-5-(1-pyren-1-ylpropyl)phenyl]sulfanyl-2-methyl-6-(1-pyren-1-ylethyl)phenol is sourced from PubChem (CID 158938340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).